2-(1H-indol-3-yl)-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 712224
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(c[nH]c2c1cccc2)CC(=O)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccncc1C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H24N4O/c1-16-14-22-8-7-20(16)24-9-4-10-25(12-11-24)21(26)13-17-15-23-19-6-3-2-5-18(17)19/h2-3,5-8,14-15,23H,4,9-13H2,1H3
• InChIKey: CJBYBKFYYNXORU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indol-3-yl)-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-(1H-indol-3-yl)-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethanone
• 别名: 3-{2-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-oxoethyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 16.057808
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4596484
• LogD (pH = 7.4): 1.5198467
• Log P: 2.4441142
• 摩尔折射率: 104.366 cm^3
• 极化性: 40.51887 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.87
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3